Hi, I have a question regarding the compute displace/atom command. It seems that an atom passing just a little bit above a periodic boundary is considered to have crossed the whole box, instead of just the distance it has travelled. Is there a way to have the displacement calculated as it would be with the unwrapped coordinates ? Thank you,
As the displace/atoms doc page explains, the displacement
is computed is calculated in “unwrapped” coords, using
each atom’s image flag. This means that the displacements
should ignore crossings of periodic boundaries. I.e. there
should be no jump in the displacement like you say you are seeing.
The only way that should happen is if you did something
yourself to alter the image flags, after the compute was defined.